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EC number: 701-385-4 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Remarks:
- calculation of representative structure B (mono-C9) with CAS number 27177-41-9
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.67) module of software EPI Suite v4.00
This QSPR software complies with the OECD principles which has been stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318). - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.58
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Conclusions:
- The partition coefficient of structure B was estimated to be log Pow= 7.58 at 25°C
- Endpoint:
- partition coefficient
- Remarks:
- calculation of a representative structure A (di-C9) with CAS number 24925-59-5
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.67) module of software EPI Suite v4.00
The QSPR software complies with the OECD principles which has been stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318). - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 11.87
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Remarks:
- .
- Conclusions:
- The partition coefficient of the structure A (di-C9) was estimated to be log Kow= 11.9 at 25°C
Referenceopen allclose all
The molecular weight is within range of training and validation set.
KOWWIN Program (v1.68) Results:
==========================
Log Kow(version 1.68 estimate): 7.58
MOL FOR: C21 H29 N1
MOL WT : 295.47
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
3 |
-CH2- [aliphatic carbon] |
0.4911 |
1.4733 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
12 |
Aromatic Carbon |
0.2940 |
3.5280 |
Frag |
1 |
-N- [aliphatic N, two aromatic attach] |
-0.4657 |
-0.4657 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 7.5828
The molecular weight is within range of training and validation set.
KOWWIN Program (v1.68) Results:
==========================
Log Kow(version 1.68 estimate): 11.87
MOL FOR: C30 H47 N1
MOL WT : 421.72
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
8 |
-CH3 [aliphatic carbon] |
0.5473 |
4.3784 |
Frag |
6 |
-CH2- [aliphatic carbon] |
0.4911 |
2.9466 |
Frag |
2 |
-CH [aliphatic carbon] |
0.3614 |
0.7228 |
Frag |
12 |
Aromatic Carbon |
0.2940 |
3.5280 |
Frag |
1 |
-N- [aliphatic N, two aromatic attach] |
-0.4657 |
-0.4657 |
Frag |
2 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.5352 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 11.8743
Description of key information
The estimated values of the representative isomers are as follows:
Log Pow of structure A= 11.9 at 25°C
Log Pow of structure B= 7.6 at 25°C
Key value for chemical safety assessment
Additional information
The substance is insoluble in water and since the substance is a UVCB thus the log Pow values on representative isomers of the registered substance have been generated by calculation using recommended program KOWWIN module of software EPI Suite.
With respect to the log Pow of the structure B, an isomer with CAS number 27177-41 -9 has been reported a value of 7.25 in the publication of screening assessments which has released by Canadian goverment.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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